GENERAL INFO

Title: 000069373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -335.983794855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.1738 -2.9575 4.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6493 -77.9480 -77.9990 0.0000 -0.0001 -6.3378

JOB |

Energies

Energy Value Units
SCF Done: -335.983715070 Eh
Zero-point correction 0.135188 Eh
Thermal correction to Energy 0.145268 Eh
Thermal correction to Enthalpy 0.146213 Eh
Thermal correction to Gibbs Free Energy 0.094944 Eh
Sum of electronic and zero-point Energies -335.848527 Eh
Sum of electronic and thermal Energies -335.838447 Eh
Sum of electronic and thermal Enthalpies -335.837502 Eh
Sum of electronic and thermal Free Energies -335.888771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7909 2.1100 4.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6503 -74.6283 -74.3541 0.0002 0.0000 -3.2527

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